MPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.35Å | 1.42Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | O11 | doub | 1.22Å | 1.23Å | |
| C1 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.30Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.48Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.46Å | |
| C7 | N6 | doub | 1.32Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | C5 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.40Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N13 | sing | 1.37Å | 1.40Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å | |
| C16 | O21 | sing | 1.43Å | 1.44Å | |
| C16 | C26 | sing | 1.53Å | 1.50Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C26 | O22 | sing | 1.43Å | 1.41Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C28 | O24 | sing | 1.43Å | 1.41Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 123.6° | 120.4° |
| C1 | N2 | HN2 | 118.2° | 119.8° |
| N2 | C1 | O11 | 123.8° | 121.3° |
| N2 | C1 | C10 | 111.2° | 117.5° |
| C3 | N2 | HN2 | 118.2° | 119.8° |
| N2 | C3 | N4 | 125.0° | 123.1° |
| N2 | C3 | N13 | 119.6° | 118.4° |
| O11 | C1 | C10 | 124.9° | 121.2° |
| C1 | C10 | N9 | 110.8° | 121.8° |
| C1 | C10 | C5 | 122.5° | 118.1° |
| N9 | C10 | C5 | 126.8° | 120.1° |
| C10 | N9 | C8 | 114.0° | 119.6° |
| C10 | C5 | N6 | 117.2° | 119.4° |
| C10 | C5 | N4 | 123.2° | 119.1° |
| N9 | C8 | C7 | 125.8° | 120.5° |
| N9 | C8 | C16 | 117.7° | 119.7° |
| C7 | C8 | C16 | 116.4° | 119.7° |
| C8 | C7 | N6 | 116.4° | 120.7° |
| C8 | C7 | H7 | 121.8° | 119.6° |
| C8 | C16 | O21 | 119.0° | 109.4° |
| C8 | C16 | C26 | 115.3° | 109.5° |
| C8 | C16 | H16 | 97.7° | 109.5° |
| N6 | C7 | H7 | 121.8° | 119.7° |
| C7 | N6 | C5 | 119.9° | 119.6° |
| N6 | C5 | N4 | 119.6° | 121.5° |
| C5 | N4 | C3 | 114.4° | 121.8° |
| N4 | C3 | N13 | 115.4° | 118.5° |
| C3 | N13 | H131 | 124.8° | 120.0° |
| C3 | N13 | H132 | 110.5° | 120.0° |
| H131 | N13 | H132 | 124.7° | 119.9° |
| O21 | C16 | C26 | 111.7° | 109.5° |
| O21 | C16 | H16 | 102.8° | 109.5° |
| C16 | O21 | H21 | 109.5° | 106.8° |
| C26 | C16 | H16 | 107.8° | 109.5° |
| C16 | C26 | O22 | 122.3° | 109.5° |
| C16 | C26 | C28 | 108.4° | 109.5° |
| C16 | C26 | H26 | 101.2° | 109.5° |
| O22 | C26 | C28 | 110.7° | 109.4° |
| O22 | C26 | H26 | 98.4° | 109.5° |
| C26 | O22 | H22 | 109.5° | 106.8° |
| C28 | C26 | H26 | 115.4° | 109.5° |
| C26 | C28 | O24 | 105.7° | 109.5° |
| C26 | C28 | H281 | 111.5° | 109.5° |
| C26 | C28 | H282 | 110.8° | 109.5° |
| O24 | C28 | H281 | 111.5° | 109.5° |
| O24 | C28 | H282 | 110.7° | 109.4° |
| C28 | O24 | H24 | 109.5° | 106.8° |
| H281 | C28 | H282 | 106.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | HN2 | 180.0° | 179.7° |
| N2 | C1 | O11 | C10 | 179.8° | 179.9° |
| N2 | C1 | C10 | N9 | 180.0° | 179.9° |
| N2 | C1 | C10 | C5 | 0.0° | 0.2° |
| C1 | N2 | C3 | N4 | 0.0° | 0.4° |
| C1 | N2 | C3 | N13 | 179.9° | 179.8° |
| C3 | N2 | C1 | O11 | 179.9° | 179.7° |
| C3 | N2 | C1 | C10 | 0.0° | 0.4° |
| N2 | C3 | N4 | C5 | 0.1° | 0.2° |
| N2 | C3 | N4 | N13 | 179.9° | 179.8° |
| N2 | C3 | N13 | H131 | 179.9° | 179.8° |
| N2 | C3 | N13 | H132 | 0.0° | 0.4° |
| HN2 | N2 | C1 | O11 | 0.1° | 0.1° |
| HN2 | N2 | C1 | C10 | 179.9° | 179.9° |
| HN2 | N2 | C3 | N4 | 180.0° | 179.9° |
| HN2 | N2 | C3 | N13 | 0.1° | 0.1° |
| O11 | C1 | C10 | N9 | 0.1° | 0.0° |
| O11 | C1 | C10 | C5 | 179.9° | 179.9° |
| C1 | C10 | N9 | C5 | 180.0° | 179.9° |
| C1 | C10 | N9 | C8 | 180.0° | 180.0° |
| C1 | C10 | C5 | N6 | 179.9° | 180.0° |
| C1 | C10 | C5 | N4 | 0.0° | 0.0° |
| C10 | N9 | C8 | C7 | 0.0° | 0.1° |
| C10 | N9 | C8 | C16 | 176.1° | 179.9° |
| N9 | C10 | C5 | N6 | 0.1° | 0.1° |
| N9 | C10 | C5 | N4 | 180.0° | 179.9° |
| C5 | C10 | N9 | C8 | 0.0° | 0.1° |
| C10 | C5 | N6 | C7 | 0.1° | 0.0° |
| C10 | C5 | N6 | N4 | 179.9° | 180.0° |
| C10 | C5 | N4 | C3 | 0.1° | 0.1° |
| N9 | C8 | C7 | C16 | 176.1° | 180.0° |
| N9 | C8 | C7 | N6 | 0.0° | 0.0° |
| N9 | C8 | C7 | H7 | 179.9° | 180.0° |
| N9 | C8 | C16 | O21 | 45.9° | 65.0° |
| N9 | C8 | C16 | C26 | 177.2° | 55.0° |
| N9 | C8 | C16 | H16 | 63.3° | 175.0° |
| C8 | C7 | N6 | H7 | 180.0° | 179.9° |
| C8 | C7 | N6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C16 | O21 | 137.6° | 115.0° |
| C7 | C8 | C16 | C26 | 0.8° | 125.0° |
| C7 | C8 | C16 | H16 | 113.1° | 5.0° |
| C16 | C8 | C7 | N6 | 176.1° | 180.0° |
| C16 | C8 | C7 | H7 | 3.9° | 0.0° |
| C8 | C16 | O21 | C26 | 138.3° | 120.0° |
| C8 | C16 | O21 | H16 | 106.4° | 120.0° |
| C8 | C16 | C26 | H16 | 107.9° | 120.0° |
| C8 | C16 | O21 | H21 | 147.8° | 60.0° |
| C8 | C16 | C26 | O22 | 67.4° | 55.0° |
| C8 | C16 | C26 | C28 | 161.9° | 175.0° |
| C8 | C16 | C26 | H26 | 40.1° | 65.1° |
| C7 | N6 | C5 | N4 | 180.0° | 179.9° |
| H7 | C7 | N6 | C5 | 179.9° | 180.0° |
| N6 | C5 | N4 | C3 | 180.0° | 180.0° |
| C5 | N4 | C3 | N13 | 180.0° | 180.0° |
| N4 | C3 | N13 | H131 | 0.0° | 0.1° |
| N4 | C3 | N13 | H132 | 180.0° | 179.7° |
| C3 | N13 | H131 | H132 | 180.0° | 179.8° |
| O21 | C16 | C26 | H16 | 112.2° | 120.0° |
| O21 | C16 | C26 | O22 | 72.6° | 65.0° |
| O21 | C16 | C26 | C28 | 58.1° | 55.0° |
| O21 | C16 | C26 | H26 | 179.9° | 175.0° |
| C26 | C16 | O21 | H21 | 9.5° | 60.0° |
| C16 | C26 | O22 | C28 | 129.7° | 120.0° |
| C16 | C26 | O22 | H26 | 109.0° | 120.1° |
| C16 | C26 | C28 | H26 | 112.7° | 120.0° |
| C16 | C26 | O22 | H22 | 113.4° | 59.9° |
| C16 | C26 | C28 | O24 | 33.0° | 175.0° |
| C16 | C26 | C28 | H281 | 88.5° | 65.0° |
| C16 | C26 | C28 | H282 | 152.9° | 55.0° |
| H16 | C16 | O21 | H21 | 105.8° | 180.0° |
| H16 | C16 | C26 | O22 | 175.2° | 175.0° |
| H16 | C16 | C26 | C28 | 54.1° | 65.0° |
| H16 | C16 | C26 | H26 | 67.7° | 55.0° |
| O22 | C26 | C28 | H26 | 110.6° | 120.0° |
| O22 | C26 | C28 | O24 | 169.7° | 65.0° |
| O22 | C26 | C28 | H281 | 48.3° | 55.0° |
| O22 | C26 | C28 | H282 | 70.3° | 175.0° |
| C28 | C26 | O22 | H22 | 16.4° | 60.0° |
| C26 | C28 | O24 | H281 | 121.4° | 120.0° |
| C26 | C28 | O24 | H282 | 120.0° | 120.0° |
| C26 | C28 | H281 | H282 | 121.0° | 120.0° |
| C26 | C28 | O24 | H24 | 19.3° | 179.9° |
| H26 | C26 | O22 | H22 | 137.6° | 180.0° |
| H26 | C26 | C28 | O24 | 79.7° | 55.0° |
| H26 | C26 | C28 | H281 | 158.9° | 175.0° |
| H26 | C26 | C28 | H282 | 40.3° | 65.0° |
| O24 | C28 | H281 | H282 | 121.0° | 120.0° |
| H281 | C28 | O24 | H24 | 140.7° | 60.0° |
| H282 | C28 | O24 | H24 | 100.7° | 60.0° |
